3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

C9H15ClN2O2S — CID 43531726

IUPAC3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H15ClN2O2S/c1-6(2)5-12-8(4)9(7(3)11-12)15(10,13)14/h6H,5H2,1-4H3
InChIKeyJJVAWKPCVGZSNI-UHFFFAOYSA-N
MW250.75 g/mol
LogP2.08
Rot. Bonds3

About 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride

3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (PubChem CID 43531726) has the molecular formula C9H15ClN2O2S and a molecular weight of 250.75 g/mol. Its IUPAC name is 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.

Molecular Properties

Compound Name3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
PubChem CID43531726
Molecular FormulaC9H15ClN2O2S
Molecular Weight250.75 g/mol
Exact Mass250.05
IUPAC Name3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride
SMILESCc1nn(CC(C)C)c(C)c1S(=O)(=O)Cl
InChIInChI=1S/C9H15ClN2O2S/c1-6(2)5-12-8(4)9(7(3)11-12)15(10,13)14/h6H,5H2,1-4H3
InChIKeyJJVAWKPCVGZSNI-UHFFFAOYSA-N
XLogP2.08
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.75
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The IUPAC name of 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride (CID 43531726) is 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride.
What is the SMILES notation for 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The canonical SMILES for 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is Cc1nn(CC(C)C)c(C)c1S(=O)(=O)Cl.
What is the InChIKey of 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
The InChIKey is JJVAWKPCVGZSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15ClN2O2S/c1-6(2)5-12-8(4)9(7(3)11-12)15(10,13)14/h6H,5H2,1-4H3.
What are the key properties of 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride?
3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride has a molecular weight of 250.75 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(2-methylpropyl)pyrazole-4-sulfonyl chloride is sourced from PubChem (CID 43531726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).